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FDA-ZINC01957899

 MMsINC code: MMs01725712
Type: Neutral
Formula: C20H25NOS
SMILES:   S(C(=O)C(c1ccccc1)c1ccccc1)CCN(CC)CC
InChI:   InChI=1/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.492 g/mol  logS: -4.99387  SlogP: 4.4201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887243  Sterimol/B1: 3.35604  Sterimol/B2: 4.36924  Sterimol/B3: 4.70094
  Sterimol/B4: 7.09636  Sterimol/L: 15.0118 
 
 Surface and Volume Properties
  Accessible surface: 630.291  Positive charged surface: 399.363  Negative charged surface: 230.929  Volume: 342.5
  Hydrophobic surface: 540.534  Hydrophilic surface: 89.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725713
FDA-ZINC01957899